1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine

C16H18FN — CID 139135462

IUPAC1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine
SMILESCC1(C)[C@H]2CC=C(/C=N/c3ccccc3F)[C@@H]1C2
InChIInChI=1S/C16H18FN/c1-16(2)12-8-7-11(13(16)9-12)10-18-15-6-4-3-5-14(15)17/h3-7,10,12-13H,8-9H2,1-2H3/b18-10+/t12-,13-/m0/s1
InChIKeyDFQPBAHIXOLTRX-RAPDUPMSSA-N
MW243.33 g/mol
LogP4.52
Rot. Bonds2

About 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine

1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine (PubChem CID 139135462) has the molecular formula C16H18FN and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine.

Molecular Properties

Compound Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine
PubChem CID139135462
Molecular FormulaC16H18FN
Molecular Weight243.33 g/mol
Exact Mass243.14
IUPAC Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine
SMILESCC1(C)[C@H]2CC=C(/C=N/c3ccccc3F)[C@@H]1C2
InChIInChI=1S/C16H18FN/c1-16(2)12-8-7-11(13(16)9-12)10-18-15-6-4-3-5-14(15)17/h3-7,10,12-13H,8-9H2,1-2H3/b18-10+/t12-,13-/m0/s1
InChIKeyDFQPBAHIXOLTRX-RAPDUPMSSA-N
XLogP4.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine?
The IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine (CID 139135462) is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine.
What is the SMILES notation for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine?
The canonical SMILES for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine is CC1(C)[C@H]2CC=C(/C=N/c3ccccc3F)[C@@H]1C2.
What is the InChIKey of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine?
The InChIKey is DFQPBAHIXOLTRX-RAPDUPMSSA-N. The full InChI is InChI=1S/C16H18FN/c1-16(2)12-8-7-11(13(16)9-12)10-18-15-6-4-3-5-14(15)17/h3-7,10,12-13H,8-9H2,1-2H3/b18-10+/t12-,13-/m0/s1.
What are the key properties of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine?
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine has a molecular weight of 243.33 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-(2-fluorophenyl)methanimine is sourced from PubChem (CID 139135462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).